From 17d7bda91c62d0ea0dbb19e23d80f676208aef85 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 17 Mar 2015 22:39:00 +0100 Subject: [PATCH] Cleaned output of CISD SC2 --- src/CISD_SC2_selected/cisd_sc2_selection.irp.f | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f index b8770155..6e5698d5 100644 --- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f +++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f @@ -93,12 +93,11 @@ program cisd_sc2_selected print *, 'E_before(SC2)+PT2(SC2) = ', CI_SC2_energy(i)+pt2(i) print *, 'E_before(SC2)+PT2(SC2)_new = ', CI_SC2_energy(i)+pt2(i)* (1.d0 + norm_pert) - H_pert_diag(i) - print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i)) + print*,'Largest coefficient of the state : ',dabs(psi_coef(imax,i)) call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int) - print*,'degree of excitation of such determinant : ',degree + print*,'Degree of excitation of this determinant : ',degree enddo - print*,'coucou' endif call save_wavefunction deallocate(pt2,norm_pert,H_pert_diag)